2-methoxy-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 842773
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)OC)CC1)Cc1ncccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-28-19-14-17(5-9-23-19)21(27)25-11-6-16(7-12-25)20-24-10-13-26(20)15-18-4-2-3-8-22-18/h2-5,8-10,13-14,16H,6-7,11-12,15H2,1H3
• InChIKey: OEUGQPCZGQQGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-4-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-4-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82241863
• LogD (pH = 7.4): 1.5476961
• Log P: 1.5765976
• 摩尔折射率: 105.5715 cm^3
• 极化性: 40.136 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.38
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5